(1S,2S,3S,4R)-3-[(1R)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-(ethylcarbamoyloxy)cyclopentane-1-carboxylic acid

C18H33N5O5 — CID 160633337

IUPAC(1S,2S,3S,4R)-3-[(1R)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-(ethylcarbamoyloxy)cyclopentane-1-carboxylic acid
SMILESCCNC(=O)O[C@H]1[C@@H]([C@H](NC(C)=O)C(CC)CC)[C@H](N=C(N)N)C[C@@H]1C(=O)O
InChIInChI=1S/C18H33N5O5/c1-5-10(6-2)14(22-9(4)24)13-12(23-17(19)20)8-11(16(25)26)15(13)28-18(27)21-7-3/h10-15H,5-8H2,1-4H3,(H,21,27)(H,22,24)(H,25,26)(H4,19,20,23)/t11-,12+,13+,14+,15+/m0/s1
InChIKeyRIFBDULZRJONGQ-NJVJYBDUSA-N
MW399.49 g/mol
LogP0.40
Rot. Bonds9

About (1S,2S,3S,4R)-3-[(1R)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-(ethylcarbamoyloxy)cyclopentane-1-carboxylic acid

(1S,2S,3S,4R)-3-[(1R)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-(ethylcarbamoyloxy)cyclopentane-1-carboxylic acid (PubChem CID 160633337) has the molecular formula C18H33N5O5 and a molecular weight of 399.49 g/mol. Its IUPAC name is (1S,2S,3S,4R)-3-[(1R)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-(ethylcarbamoyloxy)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3S,4R)-3-[(1R)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-(ethylcarbamoyloxy)cyclopentane-1-carboxylic acid
PubChem CID160633337
Molecular FormulaC18H33N5O5
Molecular Weight399.49 g/mol
Exact Mass399.25
IUPAC Name(1S,2S,3S,4R)-3-[(1R)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-(ethylcarbamoyloxy)cyclopentane-1-carboxylic acid
SMILESCCNC(=O)O[C@H]1[C@@H]([C@H](NC(C)=O)C(CC)CC)[C@H](N=C(N)N)C[C@@H]1C(=O)O
InChIInChI=1S/C18H33N5O5/c1-5-10(6-2)14(22-9(4)24)13-12(23-17(19)20)8-11(16(25)26)15(13)28-18(27)21-7-3/h10-15H,5-8H2,1-4H3,(H,21,27)(H,22,24)(H,25,26)(H4,19,20,23)/t11-,12+,13+,14+,15+/m0/s1
InChIKeyRIFBDULZRJONGQ-NJVJYBDUSA-N
XLogP0.40
TPSA169.13 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 50.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(1R,2R,3R,4S)-3-(1-acetamido-2-ethylbutyl)-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid
CID 15954391
cis-(3S,4R)-3-(1-acetamido-2-ethylbutyl)-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid
CID 56603762
(3R)-3-(1-acetamido-2-ethylbutyl)-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid
CID 129317861
(1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid;trihydrate
CID 11954371
(1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid;2-aminoacetic acid
CID 24875852
(1S,2S,3S,4R)-2-[2-[5-[2-[[(1S,2S,3R,5S)-2-[(1R)-1-acetamido-2-ethylbutyl]-5-carboxy-3-(diaminomethylideneamino)cyclopentyl]oxycarbonylamino]ethoxy]-3-methylpentoxy]ethylcarbamoyloxy]-4-(diaminomethylideneamino)-3-(2-ethylbutyl)cyclopentane-1-carboxylic acid;N-methylacetamide
CID 159617796
methyl (1S,2S,3S,4R)-3-[(1R)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylate
CID 73012103
ethyl (1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylate
CID 165178809
(1S,2S,3S,4R)-3-[(1S,2R,3S)-1-acetamido-2,3,4-trihydroxybutyl]-4-(diaminomethylideneamino)-2-(iodocarbamoyloxy)cyclopentane-1-carboxylic acid
CID 166677140
propan-2-yl (1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylate;hydrochloride
CID 165178810
(1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid;2-amino-3-(4-hydroxyphenyl)propanoic acid
CID 24876130
(1S,2S,3S,4R)-3-[(1R)-1-acetamido-2-ethylbutyl]-2-[6-[[2-[[(2R)-5-[6-[[(1R,2S,3R)-2-[(1R)-1-acetamido-2-ethylbutyl]-3-(diaminomethylideneamino)cyclopentyl]oxycarbonylamino]hexylamino]-5-oxo-2-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoylamino]pentanoyl]amino]acetyl]amino]hexylcarbamoyloxy]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
CID 167675834

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R)-3-[(1R)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-(ethylcarbamoyloxy)cyclopentane-1-carboxylic acid?
The IUPAC name of (1S,2S,3S,4R)-3-[(1R)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-(ethylcarbamoyloxy)cyclopentane-1-carboxylic acid (CID 160633337) is (1S,2S,3S,4R)-3-[(1R)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-(ethylcarbamoyloxy)cyclopentane-1-carboxylic acid.
What is the SMILES notation for (1S,2S,3S,4R)-3-[(1R)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-(ethylcarbamoyloxy)cyclopentane-1-carboxylic acid?
The canonical SMILES for (1S,2S,3S,4R)-3-[(1R)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-(ethylcarbamoyloxy)cyclopentane-1-carboxylic acid is CCNC(=O)O[C@H]1[C@@H]([C@H](NC(C)=O)C(CC)CC)[C@H](N=C(N)N)C[C@@H]1C(=O)O.
What is the InChIKey of (1S,2S,3S,4R)-3-[(1R)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-(ethylcarbamoyloxy)cyclopentane-1-carboxylic acid?
The InChIKey is RIFBDULZRJONGQ-NJVJYBDUSA-N. The full InChI is InChI=1S/C18H33N5O5/c1-5-10(6-2)14(22-9(4)24)13-12(23-17(19)20)8-11(16(25)26)15(13)28-18(27)21-7-3/h10-15H,5-8H2,1-4H3,(H,21,27)(H,22,24)(H,25,26)(H4,19,20,23)/t11-,12+,13+,14+,15+/m0/s1.
What are the key properties of (1S,2S,3S,4R)-3-[(1R)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-(ethylcarbamoyloxy)cyclopentane-1-carboxylic acid?
(1S,2S,3S,4R)-3-[(1R)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-(ethylcarbamoyloxy)cyclopentane-1-carboxylic acid has a molecular weight of 399.49 g/mol, XLogP of 0.40, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R)-3-[(1R)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-(ethylcarbamoyloxy)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 160633337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).